PubChemLite - Sporulenol (C35H58O)

Structural Information

Molecular Formula

SMILES

CC1=CCC(=CC1)[C@H](C)CC[C@@H]2[C@]3(CC[C@H]4[C@]([C@@H]3CC[C@@]2(C)O)(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C

InChI

InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1

InChIKey

XKBZJGQFALBSTF-HVUBKZQBSA-N

Compound name

(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.45604	229.1
[M+Na]+	517.43798	237.7
[M+NH4]+	512.48258	244.9
[M+K]+	533.41192	219.4
[M-H]-	493.44148	234.5
[M+Na-2H]-	515.42343	234.8
[M]+	494.44821	232.8
[M]-	494.44931	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.45604

229.1

[M+Na]+

517.43798

237.7

[M+NH4]+

512.48258

244.9

[M+K]+

533.41192

219.4

[M-H]-

493.44148

234.5

[M+Na-2H]-

515.42343

234.8

[M]+

494.44821

232.8

[M]-

494.44931

232.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sporulenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe